6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C39H45N4O5+ — CID 90795233

About 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 90795233) has the molecular formula C39H45N4O5+ and a molecular weight of 649.81 g/mol. Its IUPAC name is 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 90795233
• Molecular Formula: C39H45N4O5+
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.34
• IUPAC Name: 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)=C1c1c(O)n(C)c(=O)n(C)c1=O)N2C
• InChI: InChI=1S/C39H44N4O5/c1-38(2)27-21-25(47-9)15-17-29(27)40(5)31(38)19-13-23-11-12-24(33(23)34-35(44)42(7)37(46)43(8)36(34)45)14-20-32-39(3,4)28-22-26(48-10)16-18-30(28)41(32)6/h13-22H,11-12H2,1-10H3/p+1
• InChIKey: ZZGZXAKFOQWBGC-UHFFFAOYSA-O
• XLogP: 5.85
• TPSA: 88.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 90795233) is 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc2c(c1)C(C)(C)C(=CC=C1CCC(C=CC3=[N+](C)c4ccc(OC)cc4C3(C)C)=C1c1c(O)n(C)c(=O)n(C)c1=O)N2C.

What is the InChIKey of 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is ZZGZXAKFOQWBGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H44N4O5/c1-38(2)27-21-25(47-9)15-17-29(27)40(5)31(38)19-13-23-11-12-24(33(23)34-35(44)42(7)37(46)43(8)36(34)45)14-20-32-39(3,4)28-22-26(48-10)16-18-30(28)41(32)6/h13-22H,11-12H2,1-10H3/p+1.

What are the key properties of 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 649.81 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[2-[2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(5-methoxy-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 90795233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).